AI-NERD: Elucidation of relaxation dynamics beyond equilibrium through AI-informed X-ray photon correlation spectroscopy

Author:

Horwath James P.ORCID,Lin Xiao-MinORCID,He Hongrui,Zhang QingtengORCID,Dufresne Eric M.ORCID,Chu MiaoqiORCID,Sankaranarayanan Subramanian K.R.S.,Chen WeiORCID,Narayanan Suresh,Cherukara Mathew J.ORCID

Abstract

AbstractUnderstanding and interpreting dynamics of functional materials in situ is a grand challenge in physics and materials science due to the difficulty of experimentally probing materials at varied length and time scales. X-ray photon correlation spectroscopy (XPCS) is uniquely well-suited for characterizing materials dynamics over wide-ranging time scales. However, spatial and temporal heterogeneity in material behavior can make interpretation of experimental XPCS data difficult. In this work, we have developed an unsupervised deep learning (DL) framework for automated classification of relaxation dynamics from experimental data without requiring any prior physical knowledge of the system. We demonstrate how this method can be used to accelerate exploration of large datasets to identify samples of interest, and we apply this approach to directly correlate microscopic dynamics with macroscopic properties of a model system. Importantly, this DL framework is material and process agnostic, marking a concrete step towards autonomous materials discovery.

Funder

U.S. Department of Energy

Publisher

Springer Science and Business Media LLC

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